REMARK Name = BDB011474 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.392 -0.124 1.467 0.00 0.00 +0.204 C ATOM 2 C LIG 1 -1.773 -1.548 1.900 0.00 0.00 +0.142 C ATOM 3 C LIG 1 -3.292 -1.578 2.235 0.00 0.00 +0.078 C ATOM 4 C LIG 1 -3.667 -2.622 3.285 0.00 0.00 +0.164 C ATOM 5 O LIG 1 -2.818 -3.755 3.212 0.00 0.00 -0.379 OA ATOM 6 C LIG 1 -1.470 -3.457 3.558 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -1.018 -2.055 3.146 0.00 0.00 +0.078 C ATOM 8 O LIG 1 -1.612 -2.476 0.832 0.00 0.00 -0.478 OA ATOM 9 C LIG 1 -0.518 -2.584 0.036 0.00 0.00 +0.178 A ATOM 10 C LIG 1 0.658 -1.818 -0.022 0.00 0.00 +0.081 A ATOM 11 C LIG 1 1.615 -2.219 -0.997 0.00 0.00 +0.027 A ATOM 12 C LIG 1 1.438 -3.309 -1.857 0.00 0.00 +0.005 A ATOM 13 C LIG 1 0.279 -4.048 -1.779 0.00 0.00 +0.042 A ATOM 14 N LIG 1 0.977 -0.666 0.799 0.00 0.00 -0.262 N ATOM 15 C LIG 1 -0.678 -3.680 -0.847 0.00 0.00 +0.167 A ATOM 16 F LIG 1 -1.803 -4.414 -0.798 0.00 0.00 -0.202 F ATOM 17 C LIG 1 0.102 0.085 1.584 0.00 0.00 +0.244 C ATOM 18 O LIG 1 0.508 0.941 2.381 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 20 ATOM 19 C LIG 1 -2.996 0.929 -0.128 0.00 0.00 +0.230 C ATOM 20 N LIG 1 -1.813 0.274 0.121 0.00 0.00 -0.299 N ATOM 21 H LIG 1 -1.122 0.205 -0.618 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 -3.818 1.185 0.749 0.00 0.00 -0.274 OA BRANCH 19 23 ATOM 23 C LIG 1 -3.174 1.375 -1.598 0.00 0.00 +0.137 C ATOM 24 C LIG 1 -2.588 2.780 -1.732 0.00 0.00 +0.034 C BRANCH 23 26 ATOM 25 C LIG 1 -4.936 1.776 -3.262 0.00 0.00 +0.101 C ATOM 26 N LIG 1 -4.601 1.264 -1.948 0.00 0.00 -0.309 NA ATOM 27 H LIG 1 -5.150 1.735 -1.224 0.00 0.00 +0.122 HD ENDBRANCH 23 26 ENDBRANCH 19 23 ENDBRANCH 1 20 BRANCH 14 28 ATOM 28 C LIG 1 2.372 -0.204 0.870 0.00 0.00 +0.153 C BRANCH 28 29 ATOM 29 C LIG 1 2.800 0.969 -0.020 0.00 0.00 +0.020 A ATOM 30 C LIG 1 4.081 1.573 0.250 0.00 0.00 -0.010 A ATOM 31 C LIG 1 4.503 2.688 -0.524 0.00 0.00 -0.016 A ATOM 32 C LIG 1 5.742 3.305 -0.283 0.00 0.00 +0.023 A ATOM 33 C LIG 1 6.587 2.835 0.715 0.00 0.00 +0.018 A ATOM 34 C LIG 1 6.212 1.747 1.486 0.00 0.00 +0.016 A ATOM 35 BR LIG 1 8.251 3.678 1.019 0.00 0.00 -0.050 Br ATOM 36 C LIG 1 3.680 3.186 -1.534 0.00 0.00 +0.012 A ATOM 37 C LIG 1 2.458 2.587 -1.814 0.00 0.00 +0.046 A ATOM 38 C LIG 1 4.979 1.129 1.255 0.00 0.00 +0.010 A ATOM 39 C LIG 1 2.028 1.469 -1.094 0.00 0.00 +0.125 A BRANCH 39 40 ATOM 40 O LIG 1 0.823 0.888 -1.404 0.00 0.00 -0.495 OA ATOM 41 C LIG 1 0.618 0.685 -2.805 0.00 0.00 +0.277 C ENDBRANCH 39 40 ENDBRANCH 28 29 ENDBRANCH 14 28 TORSDOF 6